CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179311 (95319)

Formula C₆H₉NO

MW 111.14

InChIKey ZLLASJMIAQWDJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.5454

PSA 26.03

MR 31.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.1192

PM7_Total_Energy_ev -1339.50914

PM7_Electronic_Energy_ev -6087.41137

PM7_Dipole_Debye 2.62117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev 0.225

PM7_COSMO_Area_square_ang 153.04

PM7_COSMO_Volue_cubic_ang 147.28

PM7_Electron_Affinity_ev -0.225

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 9.6

PM7_Global_Hardness_ev 4.8

PM7_Global_Softness_ev 0.20833333333333334

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -1.2

PM7_Electrophilicity_ev 2.1802734375

OPENEYE_Name 5-ethyl-4-methyl-oxazole

SMILES c1nc(c(o1)CC)C

Canonical_SMILES CCc1ocnc1C

InChI 1/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3

InChI_3D 1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3

AuxInfo 1/0/N:5,4,6,1,2,3,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:;d2;s2;;s3s5;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;

Duplicates ChEBI179311

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179311.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179311.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179311.sdf

Formula	C₆H₉NO
MW	111.14
InChIKey	ZLLASJMIAQWDJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.5454
PSA	26.03
MR	31.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.1192
PM7_Total_Energy_ev	-1339.50914
PM7_Electronic_Energy_ev	-6087.41137
PM7_Dipole_Debye	2.62117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	0.225
PM7_COSMO_Area_square_ang	153.04
PM7_COSMO_Volue_cubic_ang	147.28
PM7_Electron_Affinity_ev	-0.225
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	9.6
PM7_Global_Hardness_ev	4.8
PM7_Global_Softness_ev	0.20833333333333334
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-1.2
PM7_Electrophilicity_ev	2.1802734375
OPENEYE_Name	5-ethyl-4-methyl-oxazole
SMILES	c1nc(c(o1)CC)C
Canonical_SMILES	CCc1ocnc1C
InChI	1/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3
InChI_3D	1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3
AuxInfo	1/0/N:5,4,6,1,2,3,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:;d2;s2;;s3s5;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;
Duplicates	ChEBI179311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179311.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179311.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179311.sdf